2005年第109卷28期
共30篇1. Structure of radical cations of saturated heterocyclic compounds with two heteroatoms as studied by electron paramagnetic resonance, electron-nuclear double resonance, and density functional theory calculations. 6166-73页
作者:Kirill B,Nuzhdin; Sergej V,Nesterov; Daniil A,Tyurin; Vladimir I,Feldman; Liu,Wei; Anders,Lund
2. Measurement of NMR cross-polarization (CP) rate constants in the slow CP regime: relevance to structure determinations of zeolite-sorbate and other complexes by cp magic-angle spinning NMR. 6187-92页
作者:Colin A,Fyfe; Darren H,Brouwer; Piotr,Tekely
3. Spin-polarized conceptual density functional theory study of the regioselectivity in the [2+2] photocycloaddition of enones to substituted alkenes. 6335-43页
作者:F,De Proft; S,Fias; C,Van Alsenoy; Paul,Geerlings
5. Potential energy surfaces of SimOn cluster formation and isomerization. 6294-302页
作者:Pavel V,Avramov; Ivana,Adamovic; Kai-Ming,Ho; C Z,Wang; W C,Lu; Mark S,Gordon
6. Infrared and Raman line shapes of dilute HOD in liquid H2O and D2O from 10 to 90 degrees C. 6154-65页
7. A theoretical comparison of Lewis acid vs bronsted acid catalysis for n-hexane --> propane + propene. 6223-31页
作者:Qingbin,Li; Ken C,Hunter; Allan L L,East
8. Structures and properties of 1,8,15,22-tetrasubstituted phthalocyaninato-lead complexes: the substitutional effect study based on density functional theory calculations. 6363-70页
作者:Yuexing,Zhang; Xianxi,Zhang; Zhongqiang,Liu; Yongzhong,Bian; Jianzhuang,Jiang
10. Kinetics of the CH2Cl + CH3 and CHCl2 + CH3 radical-radical reactions. 6249-54页
作者:Alexander A,Shestov; Konstantin V,Popov; Vadim D,Knyazev
11. A microwave and quantum chemical study of the conformational properties and intramolecular hydrogen bonding of 1-fluorocyclopropanecarboxylic acid. 6344-50页
作者:Harald,Møllendal; Andrei,Leonov; Armin,de Meijere
12. Study of photoinduced electron transfer between [60]fullerene and proton-sponge by laser flash photolysis: addition effects of organic acid. 6140-6页
作者:Rumiko,Horie; Yasuyuki,Araki; Osamu,Ito; Yangsoo,Lee; Toshikazu,Kitagawa; Koichi,Komatsu
13. How reactants polarization can be used to change and unravel chemical reactivity. 6200-17页
作者:Jesús,Aldegunde; Marcelo P,de Miranda; James M,Haigh; Brian K,Kendrick; V,Saez-Rabanos; F Javier,Aoiz
14. Ab initio quantum chemical investigation of intramolecular magnetic interaction in some diradical derivatives of imino nitroxide and nitronyl nitroxide. 6272-8页
作者:Md Ehesan,Ali; Shubham,Vyas; Sambhu N,Datta
15. Cholesterol ozonolysis: kinetics, mechanism, and oligomer products. 6242-8页
作者:Matthew A,Dreyfus; Michael P,Tolocka; Scott M,Dodds; John,Dykins; Murray V,Johnston
16. A computational study of the thermochemistry of bromine- and iodine-containing methanes and methyl radicals. 6371-9页
作者:Paul,Marshall; G N,Srinivas; M,Schwartz
17. Density functional theory study of the conformational space of phenyl benzoate, a common fragment in many mesogenic molecules. 6290-3页
作者:Giorgio,Cinacchi; Giacomo,Prampolini
18. Efficient low-temperature oxidation of carbon-cluster anions by SO2. 6218-22页
作者:Andrew J,Leavitt; Richard B,Wyrwas; William T,Wallace; Daniel S,Serrano; Melissa G,Arredondo; Logan M,Leslie; Farooq A,Khan; Robert L,Whetten
19. Empty level structure and dissociative electron attachment cross section in (bromoalkyl)benzenes. 6193-9页
20. The role of charge transfer in the hydrogen bond cooperative effect of cis-N-methylformamide oligomers. 6303-8页
作者:Hongwei,Tan; Wenwen,Qu; Guangju,Chen; Ruozhuang,Liu
21. Effects of hydrogen bonding on the acidity of adenine, guanine, and their 8-oxo derivatives. 6351-62页
作者:Tom L,McConnell; Craig A,Wheaton; Ken C,Hunter; Stacey D,Wetmore
22. Vapor pressure and intramolecular hydrogen bonding in fluorotelomer alcohols. 6232-41页
作者:Paul J,Krusic; Alexander A,Marchione; Fredric,Davidson; Mary A,Kaiser; Chien-Ping C,Kao; Raymond E,Richardson; Miguel,Botelho; Robert L,Waterland; Robert C,Buck
23. Low-pressure DC air plasmas. investigation of neutral and ion chemistry. 6255-63页
作者:M,Castillo; I,Méndez; A M,Islyaikin; V J,Herrero; I,Tanarro
24. Ab initio assessment of the first hyperpolarizability of saturated and unsaturated polyaminoborane/polyphosphinoborane copolymers. 6380-6页
作者:Denis,Jacquemin; Eric A,Perpète
25. Theoretical investigation of the weakly dihydrogen bonded complexes FArCCH...HBeX (X = H, F, Cl, Br). 6137-9页
作者:Mohammad,Solimannejad; Steve,Scheiner
26. Excited states of nitro-polypyridine metal complexes and their ultrafast decay. Time-resolved IR Absorption, spectroelectrochemistry, and TD-DFT calculations of fac-[Re(Cl)(CO)3(5-nitro-1,10-phenanthroline)]. 6147-53页
作者:Anders,Gabrielsson; Pavel,Matousek; Michael,Towrie; Frantisek,Hartl; Stanislav,Zalis; Antonín,Vlcek
27. Electronic structures and molecular properties of chalcogen nitrides Se2N2 and SeSN2. 6309-17页
作者:Heikki M,Tuononen; Reijo,Suontamo; Jussi,Valkonen; Risto S,Laitinen; Tristram,Chivers
28. Ab initio study of the substituent effects on the relative stability of the E and Z conformers of phenyl esters. Stereoelectronic effects on the reactivity of the carbonyl group. 6279-89页
作者:Helmi,Neuvonen; Kari,Neuvonen; Andreas,Koch; Erich,Kleinpeter